cyclopentyl 4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)carbamoyl}amino)benzoate

• ChemBase ID: 553254
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N(Cc1n(ccn1)CC)C)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1ccc(cc1)C(=O)OC1CCCC1)C
• InChI: InChI=1S/C20H26N4O3/c1-3-24-13-12-21-18(24)14-23(2)20(26)22-16-10-8-15(9-11-16)19(25)27-17-6-4-5-7-17/h8-13,17H,3-7,14H2,1-2H3,(H,22,26)
• InChIKey: DYKIUTYYDXAMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl 4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)carbamoyl}amino)benzoate
• IUPAC Traditional name: cyclopentyl 4-({[(1-ethylimidazol-2-yl)methyl](methyl)carbamoyl}amino)benzoate
• Synonyms: cyclopentyl 4-({[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.625061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4087548
• LogD (pH = 7.4): 2.9259655
• Log P: 2.9425952
• Molar Refractivity: 104.3693 cm^3
• Polarizability: 39.26522 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -4.09
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7